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![[Figure 4]](gi5027fig4mag.jpg)
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Figure 4
Interactions of the synthetic glycoclusters with the PNA sugar-binding pocket. (a) PNA complexed with the N-linked glycoclusters NGS, diNGS and diNGT. (b) PNA complexed with the S-linked glycoclusters STG, STGD and diSTGD. Similar orientations are presented in all lectin–ligand complexes. The ligands are shown as sticks with C atoms in black, O atoms in red, N atoms in blue and S atoms in yellow. Only the ligand portions defined by the electron-density maps are shown. The most relevant residues involved in the interactions are depicted as sticks with C atoms in green, O atoms in red and N atoms in blue. Water molecules in the active site are shown as red spheres. Galactose O atoms are labeled O2, O3, O4, O5 and O6 in all ligands. O atoms from the succinimidyl and tartaramidyl carbonyl groups adjacent to the amide linkage are labeled O1suc and O1tar, respectively. O atoms from the succinimidyl and tartaramidyl carbonyl groups distal to the amide linkage are labeled O2suc and O3tar, respectively. The O atom from the symmetric isomannide scaffold is labeled O2iso. The O atom from the thioglucose is labeled O2glc. The N and S atoms from the amide and thioglucoside linkages are labeled N1, S1 and S2, respectively. Polar interactions within hydrogen-bonding distance (cutoff < 3.4 Å) are shown as dashed lines. The insets highlight the structural contrasts of the different N-linked and S-linked glycocluster conformations buried in the PNA sugar-binding pocket. The galactose moiety is indicated for clarity in each case. |
![[Figure 4]](gi5027fig4.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
